[6-[[4-(aminomethyl)cyclohexyl]methylamino]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone;[6-[(2-amino-2-methyl-3-phenylpropyl)amino]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone;7-[6-(2-aminopyridine-3-carbonyl)-5-(trifluoromethyl)-2-pyridinyl]-1-propan-2-yl-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one;(2-amino-3-pyridinyl)-[3-(1-fluoroethenyl)-6-piperazin-1-yl-2-pyridinyl]methanone;molecular hydrogen

C80H108F10N20O6 — CID 159011473

IUPAC[6-[[4-(aminomethyl)cyclohexyl]methylamino]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone;[6-[(2-amino-2-methyl-3-phenylpropyl)amino]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone;7-[6-(2-aminopyridine-3-carbonyl)-5-(trifluoromethyl)-2-pyridinyl]-1-propan-2-yl-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one;(2-amino-3-pyridinyl)-[3-(1-fluoroethenyl)-6-piperazin-1-yl-2-pyridinyl]methanone;molecular hydrogen
SMILESC=C(F)c1ccc(N2CCNCC2)nc1C(=O)c1cccnc1N.CC(C)C1OC(=O)N2CCN(c3ccc(C(F)(F)F)c(C(=O)c4cccnc4N)n3)CC12.CC(N)(CNc1ccc(C(F)(F)F)c(C(=O)c2cccnc2N)n1)Cc1ccccc1.NCC1CCC(CNc2ccc(C(F)(F)F)c(C(=O)c3cccnc3N)n2)CC1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C22H22F3N5O.C21H22F3N5O3.C20H24F3N5O.C17H18FN5O.11H2/c1-21(27,12-14-6-3-2-4-7-14)13-29-17-10-9-16(22(23,24)25)18(30-17)19(31)15-8-5-11-28-20(15)26;1-11(2)18-14-10-28(8-9-29(14)20(31)32-18)15-6-5-13(21(22,23)24)16(27-15)17(30)12-4-3-7-26-19(12)25;21-20(22,23)15-7-8-16(27-11-13-5-3-12(10-24)4-6-13)28-17(15)18(29)14-2-1-9-26-19(14)25;1-11(18)12-4-5-14(23-9-7-20-8-10-23)22-15(12)16(24)13-3-2-6-21-17(13)19;;;;;;;;;;;/h2-11H,12-13,27H2,1H3,(H2,26,28)(H,29,30);3-7,11,14,18H,8-10H2,1-2H3,(H2,25,26);1-2,7-9,12-13H,3-6,10-11,24H2,(H2,25,26)(H,27,28);2-6,20H,1,7-10H2,(H2,19,21);11*1H
InChIKeyJSNSUVWVHWVHRU-UHFFFAOYSA-N
MW1635.86 g/mol
LogP14.49
Rot. Bonds21

About [6-[[4-(aminomethyl)cyclohexyl]methylamino]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone;[6-[(2-amino-2-methyl-3-phenylpropyl)amino]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone;7-[6-(2-aminopyridine-3-carbonyl)-5-(trifluoromethyl)-2-pyridinyl]-1-propan-2-yl-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one;(2-amino-3-pyridinyl)-[3-(1-fluoroethenyl)-6-piperazin-1-yl-2-pyridinyl]methanone;molecular hydrogen

[6-[[4-(aminomethyl)cyclohexyl]methylamino]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone;[6-[(2-amino-2-methyl-3-phenylpropyl)amino]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone;7-[6-(2-aminopyridine-3-carbonyl)-5-(trifluoromethyl)-2-pyridinyl]-1-propan-2-yl-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one;(2-amino-3-pyridinyl)-[3-(1-fluoroethenyl)-6-piperazin-1-yl-2-pyridinyl]methanone;molecular hydrogen (PubChem CID 159011473) has the molecular formula C80H108F10N20O6 and a molecular weight of 1635.86 g/mol. Its IUPAC name is [6-[[4-(aminomethyl)cyclohexyl]methylamino]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone;[6-[(2-amino-2-methyl-3-phenylpropyl)amino]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone;7-[6-(2-aminopyridine-3-carbonyl)-5-(trifluoromethyl)-2-pyridinyl]-1-propan-2-yl-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one;(2-amino-3-pyridinyl)-[3-(1-fluoroethenyl)-6-piperazin-1-yl-2-pyridinyl]methanone;molecular hydrogen.

Molecular Properties

Compound Name[6-[[4-(aminomethyl)cyclohexyl]methylamino]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone;[6-[(2-amino-2-methyl-3-phenylpropyl)amino]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone;7-[6-(2-aminopyridine-3-carbonyl)-5-(trifluoromethyl)-2-pyridinyl]-1-propan-2-yl-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one;(2-amino-3-pyridinyl)-[3-(1-fluoroethenyl)-6-piperazin-1-yl-2-pyridinyl]methanone;molecular hydrogen
PubChem CID159011473
Molecular FormulaC80H108F10N20O6
Molecular Weight1635.86 g/mol
Exact Mass1634.86
IUPAC Name[6-[[4-(aminomethyl)cyclohexyl]methylamino]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone;[6-[(2-amino-2-methyl-3-phenylpropyl)amino]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone;7-[6-(2-aminopyridine-3-carbonyl)-5-(trifluoromethyl)-2-pyridinyl]-1-propan-2-yl-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one;(2-amino-3-pyridinyl)-[3-(1-fluoroethenyl)-6-piperazin-1-yl-2-pyridinyl]methanone;molecular hydrogen
SMILESC=C(F)c1ccc(N2CCNCC2)nc1C(=O)c1cccnc1N.CC(C)C1OC(=O)N2CCN(c3ccc(C(F)(F)F)c(C(=O)c4cccnc4N)n3)CC12.CC(N)(CNc1ccc(C(F)(F)F)c(C(=O)c2cccnc2N)n1)Cc1ccccc1.NCC1CCC(CNc2ccc(C(F)(F)F)c(C(=O)c3cccnc3N)n2)CC1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C22H22F3N5O.C21H22F3N5O3.C20H24F3N5O.C17H18FN5O.11H2/c1-21(27,12-14-6-3-2-4-7-14)13-29-17-10-9-16(22(23,24)25)18(30-17)19(31)15-8-5-11-28-20(15)26;1-11(2)18-14-10-28(8-9-29(14)20(31)32-18)15-6-5-13(21(22,23)24)16(27-15)17(30)12-4-3-7-26-19(12)25;21-20(22,23)15-7-8-16(27-11-13-5-3-12(10-24)4-6-13)28-17(15)18(29)14-2-1-9-26-19(14)25;1-11(18)12-4-5-14(23-9-7-20-8-10-23)22-15(12)16(24)13-3-2-6-21-17(13)19;;;;;;;;;;;/h2-11H,12-13,27H2,1H3,(H2,26,28)(H,29,30);3-7,11,14,18H,8-10H2,1-2H3,(H2,25,26);1-2,7-9,12-13H,3-6,10-11,24H2,(H2,25,26)(H,27,28);2-6,20H,1,7-10H2,(H2,19,21);11*1H
InChIKeyJSNSUVWVHWVHRU-UHFFFAOYSA-N
XLogP14.49
TPSA399.63 Ų
H-Bond Donors9
H-Bond Acceptors25
Rotatable Bonds21
Heavy Atoms116
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001635.86
LogP ≤ 514.49
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1025

Analyze [6-[[4-(aminomethyl)cyclohexyl]methylamino]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone;[6-[(2-amino-2-methyl-3-phenylpropyl)amino]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone;7-[6-(2-aminopyridine-3-carbonyl)-5-(trifluoromethyl)-2-pyridinyl]-1-propan-2-yl-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one;(2-amino-3-pyridinyl)-[3-(1-fluoroethenyl)-6-piperazin-1-yl-2-pyridinyl]methanone;molecular hydrogen with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-[[4-(aminomethyl)cyclohexyl]methylamino]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone;[6-[(2-amino-2-methyl-3-phenylpropyl)amino]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone;7-[6-(2-aminopyridine-3-carbonyl)-5-(trifluoromethyl)-2-pyridinyl]-1-propan-2-yl-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one;(2-amino-3-pyridinyl)-[3-(1-fluoroethenyl)-6-piperazin-1-yl-2-pyridinyl]methanone;molecular hydrogen?
The IUPAC name of [6-[[4-(aminomethyl)cyclohexyl]methylamino]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone;[6-[(2-amino-2-methyl-3-phenylpropyl)amino]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone;7-[6-(2-aminopyridine-3-carbonyl)-5-(trifluoromethyl)-2-pyridinyl]-1-propan-2-yl-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one;(2-amino-3-pyridinyl)-[3-(1-fluoroethenyl)-6-piperazin-1-yl-2-pyridinyl]methanone;molecular hydrogen (CID 159011473) is [6-[[4-(aminomethyl)cyclohexyl]methylamino]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone;[6-[(2-amino-2-methyl-3-phenylpropyl)amino]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone;7-[6-(2-aminopyridine-3-carbonyl)-5-(trifluoromethyl)-2-pyridinyl]-1-propan-2-yl-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one;(2-amino-3-pyridinyl)-[3-(1-fluoroethenyl)-6-piperazin-1-yl-2-pyridinyl]methanone;molecular hydrogen.
What is the SMILES notation for [6-[[4-(aminomethyl)cyclohexyl]methylamino]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone;[6-[(2-amino-2-methyl-3-phenylpropyl)amino]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone;7-[6-(2-aminopyridine-3-carbonyl)-5-(trifluoromethyl)-2-pyridinyl]-1-propan-2-yl-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one;(2-amino-3-pyridinyl)-[3-(1-fluoroethenyl)-6-piperazin-1-yl-2-pyridinyl]methanone;molecular hydrogen?
The canonical SMILES for [6-[[4-(aminomethyl)cyclohexyl]methylamino]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone;[6-[(2-amino-2-methyl-3-phenylpropyl)amino]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone;7-[6-(2-aminopyridine-3-carbonyl)-5-(trifluoromethyl)-2-pyridinyl]-1-propan-2-yl-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one;(2-amino-3-pyridinyl)-[3-(1-fluoroethenyl)-6-piperazin-1-yl-2-pyridinyl]methanone;molecular hydrogen is C=C(F)c1ccc(N2CCNCC2)nc1C(=O)c1cccnc1N.CC(C)C1OC(=O)N2CCN(c3ccc(C(F)(F)F)c(C(=O)c4cccnc4N)n3)CC12.CC(N)(CNc1ccc(C(F)(F)F)c(C(=O)c2cccnc2N)n1)Cc1ccccc1.NCC1CCC(CNc2ccc(C(F)(F)F)c(C(=O)c3cccnc3N)n2)CC1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of [6-[[4-(aminomethyl)cyclohexyl]methylamino]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone;[6-[(2-amino-2-methyl-3-phenylpropyl)amino]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone;7-[6-(2-aminopyridine-3-carbonyl)-5-(trifluoromethyl)-2-pyridinyl]-1-propan-2-yl-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one;(2-amino-3-pyridinyl)-[3-(1-fluoroethenyl)-6-piperazin-1-yl-2-pyridinyl]methanone;molecular hydrogen?
The InChIKey is JSNSUVWVHWVHRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5O.C21H22F3N5O3.C20H24F3N5O.C17H18FN5O.11H2/c1-21(27,12-14-6-3-2-4-7-14)13-29-17-10-9-16(22(23,24)25)18(30-17)19(31)15-8-5-11-28-20(15)26;1-11(2)18-14-10-28(8-9-29(14)20(31)32-18)15-6-5-13(21(22,23)24)16(27-15)17(30)12-4-3-7-26-19(12)25;21-20(22,23)15-7-8-16(27-11-13-5-3-12(10-24)4-6-13)28-17(15)18(29)14-2-1-9-26-19(14)25;1-11(18)12-4-5-14(23-9-7-20-8-10-23)22-15(12)16(24)13-3-2-6-21-17(13)19;;;;;;;;;;;/h2-11H,12-13,27H2,1H3,(H2,26,28)(H,29,30);3-7,11,14,18H,8-10H2,1-2H3,(H2,25,26);1-2,7-9,12-13H,3-6,10-11,24H2,(H2,25,26)(H,27,28);2-6,20H,1,7-10H2,(H2,19,21);11*1H.
What are the key properties of [6-[[4-(aminomethyl)cyclohexyl]methylamino]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone;[6-[(2-amino-2-methyl-3-phenylpropyl)amino]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone;7-[6-(2-aminopyridine-3-carbonyl)-5-(trifluoromethyl)-2-pyridinyl]-1-propan-2-yl-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one;(2-amino-3-pyridinyl)-[3-(1-fluoroethenyl)-6-piperazin-1-yl-2-pyridinyl]methanone;molecular hydrogen?
[6-[[4-(aminomethyl)cyclohexyl]methylamino]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone;[6-[(2-amino-2-methyl-3-phenylpropyl)amino]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone;7-[6-(2-aminopyridine-3-carbonyl)-5-(trifluoromethyl)-2-pyridinyl]-1-propan-2-yl-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one;(2-amino-3-pyridinyl)-[3-(1-fluoroethenyl)-6-piperazin-1-yl-2-pyridinyl]methanone;molecular hydrogen has a molecular weight of 1635.86 g/mol, XLogP of 14.49, 21 rotatable bonds, 9 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[4-(aminomethyl)cyclohexyl]methylamino]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone;[6-[(2-amino-2-methyl-3-phenylpropyl)amino]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone;7-[6-(2-aminopyridine-3-carbonyl)-5-(trifluoromethyl)-2-pyridinyl]-1-propan-2-yl-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one;(2-amino-3-pyridinyl)-[3-(1-fluoroethenyl)-6-piperazin-1-yl-2-pyridinyl]methanone;molecular hydrogen is sourced from PubChem (CID 159011473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).